3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
8.4557 1.2591 1.7256 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 1.7094 -1.8915 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 -0.4235 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 1.8284 -0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 0.1068 -0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -3.1659 -0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 -2.2072 -0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -0.8021 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 -1.9486 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 -0.5298 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 -1.0034 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 0.4655 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2980 0.5978 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 -1.7871 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 -0.8525 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1906 0.3734 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4574 -0.0713 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 -3.2292 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0838 1.1818 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 -0.1688 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4810 1.1250 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6061 -0.5505 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 1.4455 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8483 0.0950 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6683 1.8514 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 0.1761 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 0.9020 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 2.2456 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8245 1.3770 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 1.3633 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 -2.6653 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 0.7253 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 -0.7114 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 -1.9244 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 -4.2124 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9018 -0.7893 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5853 1.5051 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5926 -1.4835 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0324 2.0763 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1296 -0.3337 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6924 2.7870 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6936 -0.1929 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 2.2974 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5363 3.2428 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 1.5624 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7490 1.9429 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 18 2 0 0 0 0
7 11 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 27 2 0 0 0 0
23 39 1 0 0 0 0
24 27 1 0 0 0 0
24 40 1 0 0 0 0
25 29 2 0 0 0 0
25 41 1 0 0 0 0
26 29 1 0 0 0 0
26 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine
4.2 InChl
InChI=1S/C22H17BrFN3O2/c1-28-20-10-16-19(11-21(20)29-12-14-5-3-2-4-6-14)25-13-26-22(16)27-18-8-7-15(23)9-17(18)24/h2-11,13H,12H2,1H3,(H,25,26,27)
4.3 InChlKey
UPEHYJHYPMGWJC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Br)F)OCC4=CC=CC=C4
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
